Busca avançada
Ano de início
Entree
(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Site-dependent hydrogenation on graphdiyne

Texto completo
Autor(es):
Autreto, P. A. S. [1] ; de Sousa, J. M. [1] ; Galvao, D. S. [1]
Número total de Autores: 3
Afiliação do(s) autor(es):
[1] Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083970 Campinas, SP - Brazil
Número total de Afiliações: 1
Tipo de documento: Artigo Científico
Fonte: Carbon; v. 77, p. 829-834, OCT 2014.
Citações Web of Science: 15
Resumo

Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in transistor electronics. In part due to the revolution created by graphene in materials science, there is a renewed interest in other possible graphene-like two-dimensional structures. Examples of these structures are graphynes and graphdiynes, which are two-dimensional structures, composed of carbon atoms in sp(2) and sp-hybridized states. Graphdiynes (benzenoid rings connecting two acetylenic groups) were recently synthesized and some of them are intrinsically nonzero gap systems. These systems can be easily hydrogenated and the relative level of hydrogenation can be used to tune the band gap values. We have investigated, using fully reactive molecular dynamics (ReaxFF), the structural and dynamics aspects of the hydrogenation mechanisms of graphdiyne membranes. Our results showed that the hydrogen bindings have different atom incorporation rates and that the hydrogenation patterns change in time in a very complex way. The formation of correlated domains reported to hydrogenated graphene is no longer observed in graphdiyne cases. (C) 2014 Elsevier Ltd. All rights reserved. (AU)

Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs